(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid

C15H21NO4 — CID 61172026

IUPAC(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cccc(COC)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-10(2)13(15(18)19)16-14(17)12-7-5-6-11(8-12)9-20-3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t10?,13-/m0/s1
InChIKeyBBTNVDTUUIUPSN-HQVZTVAUSA-N
MW279.34 g/mol
LogP2.06
Rot. Bonds7

About (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid

(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid (PubChem CID 61172026) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
PubChem CID61172026
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cccc(COC)c1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-4-10(2)13(15(18)19)16-14(17)12-7-5-6-11(8-12)9-20-3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t10?,13-/m0/s1
InChIKeyBBTNVDTUUIUPSN-HQVZTVAUSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-hydroxy-2-[[3-(methoxymethyl)benzoyl]amino]butanoic acid
CID 104964995
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 119211907
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
CID 92929044
N-[(2R)-1-hydroxybutan-2-yl]-3-(methoxymethyl)benzamide
CID 93033627
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
N-(1-amino-1-oxopropan-2-yl)-3-(methoxymethyl)benzamide
CID 134045690
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(methoxymethyl)benzamide
CID 9470580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid (CID 61172026) is (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1cccc(COC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is BBTNVDTUUIUPSN-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-10(2)13(15(18)19)16-14(17)12-7-5-6-11(8-12)9-20-3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61172026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).